5559547
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25
14
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17
48
23
26
21
10
11
18
12
32
33
13
34
35
14
17
15
36
37
16
24
38
39
19
21
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20
43
44
23
23
25
45
46
47
27
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30
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31
50
31
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52
1
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2
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2
2
1
1
1
1
2
1
1
2
5
10
1
2
3
4
5
6
7
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10
11
12
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52
-5.1089
-1.6499
0.212
0.2544
1.0574
4.2389
-2.6193
-2.0544
3.5113
3.734
3.3696
2.6328
3.1102
1.2987
2.98
0.2806
2.9426
4.6087
0.5863
1.9212
-1.1164
-0.2575
-1.3256
2.6864
-0.3607
-3.3903
-4.5701
-2.9734
-5.3367
-3.7401
-4.9217
3.7788
4.7102
2.529
4.2715
2.1952
3.929
2.173
3.9055
5.5335
4.8306
4.3421
-0.1953
2.1513
2.5946
1.749
3.49
4.258
-2.0626
-6.2603
-3.4184
-5.5188
-1.6667
1.7977
1.2556
2.5148
-0.135
-3.0574
-0.0154
-2.2489
0.6646
-0.7716
1.0028
-1.5866
2.4994
-1.2392
2.8786
-2.0046
-2.7008
1.4231
-3.1213
-3.4666
-1.616
0.2397
-0.4151
4.3605
1.4627
0.3075
-0.3808
1.3448
-0.0297
1.6956
1.0083
-1.023
-1.039
0.4846
0.7226
2.7812
3.1029
2.2993
2.6303
1.3638
1.0425
2.4728
-3.7291
-4.3367
4.6085
4.6344
4.9716
-3.8514
1.9005
-0.5554
2.5057
1.282
0.7784
2.4206
3.4167
1.638
1.1185
-0.8765
1.1184
-0.4434
0.564
0.7266
-0.8518
0.1267
-1.0164
0.3426
-2.4921
-0.2208
-0.6535
1.1632
-1.0026
-1.2168
0.0225
1.3529
0.8655
-2.6629
2.2141
0.0371
-0.2374
-0.7943
-1.3487
-1.9055
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1.7948
0.3031
-1.3242
-1.413
-0.4801
-0.6117
-2.9559
-3.0246
0.5775
2.1681
1.3191
-1.4494
-1.8263
-3.725
-2.168
-2.2399
-1.4378
-0.5892
-1.5779
-2.5535
-3.0477
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0054D4FB00000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
81.5637
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.703
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10871710 139 17179137704083645868
11513181 2 17057535725578153390
12166972 35 18339641144480661646
12633257 1 13625211464202249660
13149001 5 17487051434073812993
133893 2 18121250652030140304
13761468 95 16815512621820959988
13911987 19 18201154467964678592
14068700 675 17772179817910574786
14114206 34 17628670649356850504
14251757 17 18116705219189257069
14251764 38 18040150712904629061
14289585 56 16749887810607831261
14468879 13 17533228701942735020
16114785 44 15084293888017444968
17349148 13 18129094511742626386
19319366 153 18129929144200201343
20642791 105 18052523659239068146
20715895 44 18263629702297373629
20764821 26 17911217735708345133
21475661 188 17095513024146071901
21860390 5 17968095305057334684
22149856 69 18200327606111109291
23559900 14 18341609265968239098
3493558 16 18334574590805798381
4409770 3 15177763788659833041
46194498 28 18260544524720781327
463206 1 17703210863562028967
469060 322 16311647266653922480
6669772 16 17414687033558399208
7288768 16 15938657608969890004
7471813 234 17630875002724208714
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
589.56
9.88
4.32
2.47
7.7
1.38
-1.18
2.06
3.61
-5.23
3.57
-0.12
1.97
0.34
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1265.771
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
328.1
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
3
20
31
34
23
22
38
33
9
45
14
19
49
27
29
16
40
50
44
51
48
41
12
18
37
46
25
42
35
13
28
32
36
4
24
6
47
39
1
43
17
7
8
26
5
15
10
30
2
11
21
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
35
1 -0.18
10 0.41
11 0.27
12 -0.14
14 0.08
16 0.09
17 0.08
18 0.27
19 -0.15
2 -0.34
20 -0.15
21 0.47
22 -0.06
23 0.09
25 1.16
26 0.08
27 0.18
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
4 -0.34
43 0.15
44 0.15
48 0.45
49 0.15
5 -0.16
50 0.15
51 0.15
52 0.15
6 -0.53
7 -0.16
8 -0.57
9 -0.81
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 24 hydrophobe
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 cation
6 12 14 16 17 19 20 rings
6 26 27 28 29 30 31 rings
6 5 14 16 21 22 23 rings
31
0
0
0
0
0
0
0
1
5